int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc, char **argv)
{
int n_steps;
INTEG_TRACE(fprintf(stderr,"%d: integrate:\n",this_node));
if (argc < 1) {
Tcl_AppendResult(interp, "wrong # args: \n\"", (char *) NULL);
return tclcommand_integrate_print_usage(interp); }
else if (argc < 2) { return tclcommand_integrate_print_status(interp); }
if (ARG1_IS_S("set")) {
if (argc < 3) return tclcommand_integrate_print_status(interp);
if (ARG_IS_S(2,"nvt")) return tclcommand_integrate_set_nvt(interp, argc, argv);
#ifdef NPT
else if (ARG_IS_S(2,"npt_isotropic")) return tclcommand_integrate_set_npt_isotropic(interp, argc, argv);
#endif
else {
Tcl_AppendResult(interp, "unknown integrator method:\n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
} else if ( !ARG_IS_I(1,n_steps) ) return tclcommand_integrate_print_usage(interp);
/* go on with integrate <n_steps> */
if(n_steps < 0) {
Tcl_AppendResult(interp, "illegal number of steps (must be >0) \n", (char *) NULL);
return tclcommand_integrate_print_usage(interp);;
}
/* perform integration */
if (mpi_integrate(n_steps))
return mpi_gather_runtime_errors(interp, TCL_OK);
return TCL_OK;
}
int tclcommand_integrate(ClientData data, Tcl_Interp *interp, int argc,
char **argv) {
int n_steps, reuse_forces = 0;
INTEG_TRACE(fprintf(stderr, "%d: integrate:\n", this_node));
if (argc < 1) {
Tcl_AppendResult(interp, "wrong # args: \n\"", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
} else if (argc < 2) {
return tclcommand_integrate_print_status(interp);
}
if (ARG1_IS_S("set")) {
if (argc < 3)
return tclcommand_integrate_print_status(interp);
if (ARG_IS_S(2, "nvt"))
return tclcommand_integrate_set_nvt(interp, argc, argv);
#ifdef NPT
else if (ARG_IS_S(2, "npt_isotropic"))
return tclcommand_integrate_set_npt_isotropic(interp, argc, argv);
#endif
else {
Tcl_AppendResult(interp, "unknown integrator method:\n", (char *)NULL);
return tclcommand_integrate_print_usage(interp);
}
} else {
if (!ARG_IS_I(1, n_steps))
return tclcommand_integrate_print_usage(interp);
// actual integration
if ((argc == 3) && ARG_IS_S(2, "reuse_forces")) {
reuse_forces = 1;
} else if ((argc == 3) && ARG_IS_S(2, "recalc_forces")) {
reuse_forces = -1;
} else if (argc != 2)
return tclcommand_integrate_print_usage(interp);
}
/* go on with integrate <n_steps> */
if (n_steps < 0) {
Tcl_AppendResult(interp, "illegal number of steps (must be >0) \n",
(char *)NULL);
return tclcommand_integrate_print_usage(interp);
;
}
/* if skin wasn't set, do an educated guess now */
if (!skin_set) {
if (max_cut == 0.0) {
Tcl_AppendResult(interp, "cannot automatically determine skin, please "
"set it manually via \"setmd skin\"\n",
(char *)NULL);
return TCL_ERROR;
}
skin = 0.4 * max_cut;
mpi_bcast_parameter(FIELD_SKIN);
}
/* perform integration */
if (!correlations_autoupdate && !observables_autoupdate) {
if (mpi_integrate(n_steps, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
} else {
for (int i = 0; i < n_steps; i++) {
if (mpi_integrate(1, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
reuse_forces = 1;
autoupdate_observables();
autoupdate_correlations();
}
if (n_steps == 0) {
if (mpi_integrate(0, reuse_forces))
return gather_runtime_errors(interp, TCL_OK);
}
}
return TCL_OK;
}
